data_A1H58
# 
_chem_comp.id                                    A1H58 
_chem_comp.name                                  "azanyl-chloranyl-(2-methylpyridin-1-ium-1-yl)platinum" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 Cl N2 Pt" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-03-14 
_chem_comp.pdbx_modified_date                    2024-05-17 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        339.680 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H58 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9EO8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1H58 CB  C1  C  0 1 N N N N N N -40.504 3.806 21.139 -1.098 2.287  -0.015 CB  A1H58 1  
A1H58 CG  C2  C  0 1 Y N N N N N -40.037 6.263 21.130 -3.340 1.185  -0.006 CG  A1H58 2  
A1H58 CD1 C3  C  0 1 Y N N N N N -39.161 7.303 20.850 -4.127 0.045  -0.001 CD1 A1H58 3  
A1H58 CE1 C4  C  0 1 Y N N N N N -37.904 7.047 20.325 -3.499 -1.191 0.006  CE1 A1H58 4  
A1H58 CZ  C5  C  0 1 Y N N N N N -37.553 5.755 20.091 -2.118 -1.245 0.007  CZ  A1H58 5  
A1H58 NE2 N1  N  1 1 Y N N N N N -38.383 4.731 20.350 -1.400 -0.138 0.002  NE2 A1H58 6  
A1H58 CD2 C6  C  0 1 Y N N N N N -39.602 4.970 20.856 -1.964 1.054  -0.010 CD2 A1H58 7  
A1H58 PT1 PT1 PT 0 0 N N N N N N -37.882 3.245 19.288 0.685  -0.278 0.005  PT1 A1H58 8  
A1H58 CL1 CL1 CL 0 0 N N N N N N -37.923 2.092 20.828 1.999  1.683  -0.004 CL1 A1H58 9  
A1H58 N1  N2  N  0 1 N N N N N N -37.954 4.347 17.752 1.607  -2.153 0.016  N1  A1H58 10 
A1H58 H1  H1  H  0 1 N N N N N N -40.336 3.453 22.167 -0.884 2.577  -1.044 H1  A1H58 11 
A1H58 H2  H2  H  0 1 N N N N N N -41.552 4.119 21.026 -1.620 3.100  0.490  H2  A1H58 12 
A1H58 H3  H3  H  0 1 N N N N N N -40.285 2.992 20.432 -0.163 2.077  0.504  H3  A1H58 13 
A1H58 H4  H4  H  0 1 N N N N N N -41.017 6.450 21.544 -3.796 2.164  -0.011 H4  A1H58 14 
A1H58 H5  H5  H  0 1 N N N N N N -39.462 8.322 21.043 -5.205 0.117  -0.001 H5  A1H58 15 
A1H58 H6  H6  H  0 1 N N N N N N -37.220 7.854 20.107 -4.081 -2.101 0.011  H6  A1H58 16 
A1H58 H7  H7  H  0 1 N N N N N N -36.575 5.545 19.684 -1.620 -2.203 0.012  H7  A1H58 17 
A1H58 H8  H8  H  0 1 N N N N N N -37.718 3.808 16.943 1.295  -2.714 -0.763 H8  A1H58 18 
A1H58 H9  H9  H  0 1 N N N N N N -38.878 4.715 17.649 2.612  -2.062 0.017  H9  A1H58 19 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1H58 CB  CD2 SING N N 1  
A1H58 CG  CD1 DOUB Y N 2  
A1H58 CD1 CE1 SING Y N 3  
A1H58 CE1 CZ  DOUB Y N 4  
A1H58 CZ  NE2 SING Y N 5  
A1H58 NE2 CD2 DOUB Y N 6  
A1H58 CD2 CG  SING Y N 7  
A1H58 NE2 PT1 SING N N 8  
A1H58 CL1 PT1 SING N N 9  
A1H58 N1  PT1 SING N N 10 
A1H58 CB  H1  SING N N 11 
A1H58 CB  H2  SING N N 12 
A1H58 CB  H3  SING N N 13 
A1H58 CG  H4  SING N N 14 
A1H58 CD1 H5  SING N N 15 
A1H58 CE1 H6  SING N N 16 
A1H58 CZ  H7  SING N N 17 
A1H58 N1  H8  SING N N 18 
A1H58 N1  H9  SING N N 19 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1H58 InChI            InChI                1.06  InChI=1S/C6H7N.ClH.H2N.Pt/c1-6-4-2-3-5-7-6;;;/h2-5H,1H3;1H;1H2;/q;;-1;+3/p-1 
A1H58 InChIKey         InChI                1.06  KEWSNKIMJGSGCF-UHFFFAOYSA-M                                                  
A1H58 SMILES_CANONICAL CACTVS               3.385 "Cc1cccc[n+]1[Pt](N)Cl"                                                      
A1H58 SMILES           CACTVS               3.385 "Cc1cccc[n+]1[Pt](N)Cl"                                                      
A1H58 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc[n+]1[Pt](N)Cl"                                                      
A1H58 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc[n+]1[Pt](N)Cl"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H58 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "azanyl-chloranyl-(2-methylpyridin-1-ium-1-yl)platinum" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H58 "Create component" 2024-03-14 PDBE 
A1H58 "Initial release"  2024-05-22 RCSB 
# 
